disodium 2-[2-(5-bromopyridin-2-yl)diazen-1-yl]-5-[propyl(3-sulfonatopropyl)amino]benzen-1-olate

• ChemBase ID: 158138
• Molecular Formular: C17H19BrN4Na2O4S
• Molecular Mass: 501.3057
• Monoisotopic Mass: 500.01057667
• SMILES: CCCN(CCCS(=O)(=O)[O-])c1ccc(c(c1)[O-])/N=N/c1ccc(cn1)Br.[Na+].[Na+]
• Canonical SMILES: CCCN(c1ccc(c(c1)[O-])/N=N/c1ccc(cn1)Br)CCCS(=O)(=O)[O-].[Na+].[Na+]
• InChI: InChI=1S/C17H21BrN4O4S.2Na/c1-2-8-22(9-3-10-27(24,25)26)14-5-6-15(16(23)11-14)20-21-17-7-4-13(18)12-19-17;;/h4-7,11-12,23H,2-3,8-10H2,1H3,(H,24,25,26);;/q;2*+1/p-2
• InChIKey: AZQQDIOTZJGZJL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium 2-[2-(5-bromopyridin-2-yl)diazen-1-yl]-5-[propyl(3-sulfonatopropyl)amino]benzen-1-olate
• IUPAC Traditional name: disodium 2-[2-(5-bromopyridin-2-yl)diazen-1-yl]-5-[propyl(3-sulfonatopropyl)amino]benzenolate
• Synonyms: 5-Bromo-PAPS; 2-(5-Bromo-2-pyridylazo)-5-[N-propyl-N-(3-sulfopropyl)amino]phenol disodium salt dihydrate; 5-溴-PAPS; 2-(5-溴-2-吡啶基偶氮)-5-[N-丙基-N-(3-磺丙基)氨基]苯酚 二钠盐 二水合物

Database IDs

• CAS Number: 679787-08-7
• MDL Number: MFCD03791119
• PubChem SID: 24889932; 162252274
• PubChem CID: 15639883

CALCULATED PROPERTIES

• Acid pKa: -0.99903417
• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.968469
• LogD (pH = 7.4): 1.913089
• Log P: 3.238368
• Molar Refractivity: 120.8188 cm^3
• Polarizability: 40.650646 Å^3
• Polar Surface Area: 121.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%; ≥95.0% (CHN)
• Quality: for spectrophotometric det. of Zn(II), Cu(II), Fe(II), Co(II), H2O2
• Empirical Formula (Hill Notation): C17H19BrN4Na2O4S · 2H2O

DETAILS

Sigma Aldrich - 93832

Other Notes
Reagent for the direct determination of zinc in human serum by flow-injection spectrophotometric analysis1